(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one

C13H10N2O3 — CID 39163493

IUPAC(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one
SMILESNc1cccc2c1NC(=O)/C(=C\c1ccco1)O2
InChIInChI=1S/C13H10N2O3/c14-9-4-1-5-10-12(9)15-13(16)11(18-10)7-8-3-2-6-17-8/h1-7H,14H2,(H,15,16)/b11-7+
InChIKeyPPLUJUZCRTVGGM-YRNVUSSQSA-N
MW242.23 g/mol
LogP2.23
Rot. Bonds1

About (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one

(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one (PubChem CID 39163493) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one
PubChem CID39163493
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one
SMILESNc1cccc2c1NC(=O)/C(=C\c1ccco1)O2
InChIInChI=1S/C13H10N2O3/c14-9-4-1-5-10-12(9)15-13(16)11(18-10)7-8-3-2-6-17-8/h1-7H,14H2,(H,15,16)/b11-7+
InChIKeyPPLUJUZCRTVGGM-YRNVUSSQSA-N
XLogP2.23
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-amino-3-(furan-2-ylmethylidene)-1H-indol-2-one
CID 71680549
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 908039
5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115095841
(5E)-5-(furan-2-ylmethylidene)-1,3-selenazolidine-2,4-dione
CID 6448137
5-[3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 57124689
(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28862036
N-(furan-2-ylmethyl)-4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 6296213
(2Z)-2-(furan-2-ylmethylidene)cyclooctan-1-one
CID 177443971
(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one
CID 28862110
6-bromo-10H-phenoxazin-1-amine
CID 122470281
5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82177370
(5Z)-3-(furan-2-ylmethyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 26493283

Frequently Asked Questions

What is the IUPAC name of (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one (CID 39163493) is (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one is Nc1cccc2c1NC(=O)/C(=C\c1ccco1)O2.
What is the InChIKey of (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one?
The InChIKey is PPLUJUZCRTVGGM-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H10N2O3/c14-9-4-1-5-10-12(9)15-13(16)11(18-10)7-8-3-2-6-17-8/h1-7H,14H2,(H,15,16)/b11-7+.
What are the key properties of (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one?
(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one has a molecular weight of 242.23 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 39163493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).